Chemical bond and density of states of silver and copper halides based on DV-Xα method

• DOI: 10.1007/s11581-006-0043-1
• Publication Date: 2006-09-28T05:58:39Z
• Authors: Nobuaki Shimoji; Tomozo Tomoyose; Hideto Watanabe; Michisuke Kobayashi
• Keywords: 0103 physical sciences; 01 natural sciences; 7. Clean energy

We have calculated the electronic states of AgX and CuX (X = Cl, Br, I) by using the DV-Xα method. The density of states (DOS) and the bond overlap populations (BOP) of AgX and CuX are calculated by assuming the several model clusters with the nearest, second, and third-neighbor atoms. The cluster-size variations of DOS and BOP are discussed from the viewpoint of the chemical bond between the neighboring ions. We found that the BOP of AgI and CuX are larger than those of AgCl and AgBr. This result is consistent with the Phillips ionicity for A N B8-N compounds. Furthermore, we have investigated the variation of the BOP between Ag and I ions along the diffusion path of the mobile Ag ions in the model cluster for α-AgI.